Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na2 MnSiO4 for Rechargeable Sodium-Ion Batteries

Gamachis Sakata Gurmesa; Tamiru Teshome; Natei Ermias Benti; Girum Ayalneh Tiruye; Ayan Datta; Yedilfana Setarge Mekonnen; Chernet Amente Geffe

doi:10.1002/open.202100289

Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na₂ MnSiO₄ for Rechargeable Sodium-Ion Batteries

ChemistryOpen. 2022 Jun;11(6):e202100289. doi: 10.1002/open.202100289.

Authors

Gamachis Sakata Gurmesa^{1

2}, Tamiru Teshome³, Natei Ermias Benti⁴, Girum Ayalneh Tiruye⁵, Ayan Datta⁶, Yedilfana Setarge Mekonnen⁷, Chernet Amente Geffe¹

Affiliations

¹ Department of Physics, College of Natural and Computational Sciences, Addis Ababa University, P. O. Box 1176, Addis Ababa, Ethiopia.
² Department of Physics, College of Natural and Computational Sciences, Addis Ababa University, P. O. Box 318, Mettu, Ethiopia.
³ Department of Physics, College of Natural and Social Sciences, Addis Ababa Science and Technology University, P. O. Box 16417, Addis Ababa, Ethiopia.
⁴ Department of Physics, College of Natural and Computational Sciences, Wolaita Sodo University, P. O. Box 138, Wolaita Sodo, Ethiopia.
⁵ Materials Science Program/Department of Chemistry, College of Natural and Computational Sciences, Addis Ababa University, P. O. Box 1176, Addis Ababa, Ethiopia.
⁶ School of Chemical Sciences, Indian Association for the Cultivation of Science, 2A and 2B, Raja S. C. Mullick Road, Jadavpur, Kolkata700032, West Bengal, India.
⁷ Center for Environmental Science, College of Natural and Computational Sciences, Addis Ababa University, P. O. Box 1176, Addis Ababa, Ethiopia.

Abstract

Using first-principles calculations, biaxial tensile (ϵ=2 and 4 %) and compressive (ϵ=-2 and -4 %) straining of Na₂ MnSiO₄ lattices resulted into radial distance cut offs of 1.65 and 2 Å, respectively, in the first and second nearest neighbors shell from the center. The Si-O and Mn-O bonds with prominent probability density peaks validated structural stability. Wide-band gap of 2.35 (ϵ=0 %) and 2.54 eV (ϵ=-4 %), and narrow bandgap of 2.24 eV (ϵ=+4 %) estimated with stronger coupling of p-d σ bond than that of the p-d π bond, mainly contributed from the oxygen p-state and manganese d-state. Na⁺ -ion diffusivity was found to be enhanced by three orders of magnitude as the applied biaxial strain changed from compressive to tensile. According to the findings, the rational design of biaxial strain would improve the ionic and electronic conductivity of Na₂ MnSiO₄ cathode materials for advanced rechargeable sodium-ion batteries.

Keywords: AIMD; DFT; Na-ion battery; Na2MnSiO4; biaxial lattice strain; diffusion.

Abstract

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